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Pr2Nd

Alexandria ALEX

Alex-ID: agm014762544 · Space group: P4/nmm (#129)

Basic Information

Formula
Pr2Nd
Alex-ID
agm014762544
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
215.81
ų
Cell a
3.7029
Å
Cell b
3.7029
Å
Cell c
15.7392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd
Pr
4.00 · 66.7%
Nd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-28.5880
eV
Raw total energy
-28.5880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1083_spg5

Decomposition

PrNd2 Pr

Computed at

2025-04-13 23:51:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014762544).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014762544
data_agm014762544
_cell_length_a     3.70290
_cell_length_b     3.70290
_cell_length_c     15.73916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.80683
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.50000 0.91606 1.00000
  Pr2 Pr 0.50000 0.00000 0.08394 1.00000
  Pr3 Pr 0.50000 0.00000 0.74829 1.00000
  Pr4 Pr 0.00000 0.50000 0.25171 1.00000
  Nd1 Nd 0.00000 0.50000 0.58226 1.00000
  Nd2 Nd 0.50000 0.00000 0.41774 1.00000
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